PDB2PQR is a Python software package that automates many of the common tasks of preparing structures for continuum electrostatics calculations, providing a platform-independent utility for converting protein files in PDB format to PQR format. These tasks include adding a limited number of missing heavy atoms to biomolecular structures, determining side-chain pKas, placing missing hydrogens, optimizing the protein for favorable hydrogen bonding, assigning charge and radius parameters from a variety of force fields.
Dimenso is a library for performing dimension-aware calculations in C# and Java. It offers numeric types that have dimensions, expressed in terms of base dimensions M (mass), L (length), T (time), and Q (electric charge). Playing to the strengths of each language, C# types have operator overloads to allow them to be used as numbers, while Java types mimic the BigDecimal with respect to arithmetic methods.
The ATLAS (Automatically Tuned Linear Algebra Software) project is an ongoing research effort focusing on applying empirical techniques in order to provide portable performance. It provides C and Fortran77 interfaces to a portably efficient BLAS implementation, as well as a few routines from LAPACK.
OpenEMR is a medical practice management, electronic medical records, prescription writing, and medical billing application. It is a replacement for medical applications such as Medical Manager, Health Pro, and Misys. It features support for EDI billing to clearing houses such as MedAvant and ZirMED using ANSI X12. Major features include electronic billing (includes Medicare), document management, integrated practice management, e-prescribing, prescriptions by printed script, fax, or email, insurance tracking, multilanguage support, easy customization, easy Windows installation, integration with an external general accounting program (SQL-Ledger), and a built-in scheduler. It is multi-facility capable, voice recognition ready (on Windows), and Web based (secure access with SSL certificates).
The Chemistry Development Kit (CDK) is a library of Java classes for chemo-, bioinformatics, computational chemistry, and chemometrics. It provides important algorithms like substructure search, SMILES, Gasteiger charges, QSAR descriptor calculation, 3D structure generation, 2D layout and rendering, many IO formats, atom typing, and more.